LAMMPS (4 May 2022)
  using 1 OpenMP thread(s) per MPI task
units           real
atom_style      atomic

# data file with two atom types
read_data       data.spce2
Reading data file ...
  orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  1000 atoms
  read_data CPU = 0.004 seconds

pair_style      hybrid/overlay table linear 1200 threebody/table

#pair coefficients
pair_coeff      * * table table_CG_CG.txt VOTCA
pair_coeff      * * threebody/table spce2.3b type1 type2

fix             1 all nvt temp 300.0 300.0 200.0

velocity        all create 300 432567 dist uniform loop geom mom yes
timestep        2.0

thermo          100
#dump            2 all custom 100 dump.spce2 id type x y z fx fy fz

run             1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair table, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair threebody/table, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   300           -5377.8719      0             -4484.5232     -320.10184    
       100   296.01121     -5418.505       0             -4537.0342     -223.39972    
       200   295.27654     -5430.3033      0             -4551.0202      794.29126    
       300   302.16526     -5445.8048      0             -4546.0083     -11.568299    
       400   308.59003     -5434.7181      0             -4515.7896      1.7337642    
       500   295.346       -5436.0896      0             -4556.5996      778.73304    
       600   293.14648     -5422.6082      0             -4549.6681     -148.67071    
       700   307.6975      -5465.3018      0             -4549.0312      287.70203    
       800   314.09436     -5467.6073      0             -4532.2879      522.73489    
       900   300.85843     -5503.7551      0             -4607.85        491.78041    
      1000   302.84638     -5468.3331      0             -4566.5083      338.05123    
Loop time of 1.54853 on 4 procs for 1000 steps with 1000 atoms

Performance: 111.590 ns/day, 0.215 hours/ns, 645.773 timesteps/s
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2599     | 1.2908     | 1.3259     |   2.1 | 83.36
Neigh   | 0.069097   | 0.071294   | 0.075502   |   0.9 |  4.60
Comm    | 0.12731    | 0.15884    | 0.19196    |   5.7 | 10.26
Output  | 0.00017674 | 0.0026016  | 0.0098653  |   8.2 |  0.17
Modify  | 0.0093453  | 0.011999   | 0.014575   |   2.3 |  0.77
Other   |            | 0.01295    |            |       |  0.84

Nlocal:            250 ave         257 max         240 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost:        3488.75 ave        3504 max        3478 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs:          47828 ave       49169 max       45782 min
Histogram: 1 0 0 0 0 1 0 0 1 1
FullNghs:        95656 ave       98253 max       91425 min
Histogram: 1 0 0 0 0 1 0 0 1 1

Total # of neighbors = 382624
Ave neighs/atom = 382.624
Neighbor list builds = 27
Dangerous builds = 0

Total wall time: 0:00:01
